potassium 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate

• ChemBase ID: 310216
• Molecular Formular: C8H12KN3O3
• Molecular Mass: 237.29748
• Monoisotopic Mass: 237.05157294
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)[O-].[K+].O
• Canonical SMILES: [O-]C(=O)c1nnc2n1CCCCC2.O.[K+]
• InChI: InChI=1S/C8H11N3O2.K.H2O/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7;;/h1-5H2,(H,12,13);;1H2/q;+1;/p-1
• InChIKey: KLWDUSTXTAUJCT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate
• IUPAC Traditional name: potassium 5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate
• Synonyms: potassium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate hydrate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9801371
• LogD (pH = 7.4): -3.0693698
• Log P: 0.22952127
• Molar Refractivity: 58.2342 cm^3
• Polarizability: 16.92333 Å^3
• Polar Surface Area: 70.84 Å^2